Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	168269
Common Name:	Lophotoxin
Systematic Name:	[(1R,2S,4S,10R,12S,14R,15R)-7-formyl-12-methyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
RefMet Name:	Lophotoxin
Synonyms:	[PubChem Synonyms]
Exact Mass:	416.1471 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C22H24O8
InChIKey:	KGRIGHVGXOOCOY-QEZNSZSOSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Macrolides and analogues
SMILES:	C=C(C)[C@@H]1Cc2c(cc([C@H]3[C@](C)(C[C@@H]4[C@@H]5[C@]([C@H](C1)OC(=O)C)(C(=O)O4)O5)O3)o2)C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21574604
Marine Natural Products DB:	CMNPD1466
Plant Metabolite Hub(Pmhub):	MS000023298

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y